(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C24H30ClN3O3 — CID 143169362

IUPAC(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOCCOc1ccc([C@H](C)N2C[C@@H]3CC2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C
InChIInChI=1S/C24H30ClN3O3/c1-15-16(2)22(31-10-9-30-4)7-6-21(15)17(3)27-13-20-11-19(27)14-28(20)24(29)18-5-8-23(25)26-12-18/h5-8,12,17,19-20H,9-11,13-14H2,1-4H3/t17-,19?,20-/m0/s1
InChIKeyLLXGMOGIZFXJGT-SPFPWHRZSA-N
MW443.98 g/mol
LogP4.04
Rot. Bonds7

About (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 143169362) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID143169362
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOCCOc1ccc([C@H](C)N2C[C@@H]3CC2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C
InChIInChI=1S/C24H30ClN3O3/c1-15-16(2)22(31-10-9-30-4)7-6-21(15)17(3)27-13-20-11-19(27)14-28(20)24(29)18-5-8-23(25)26-12-18/h5-8,12,17,19-20H,9-11,13-14H2,1-4H3/t17-,19?,20-/m0/s1
InChIKeyLLXGMOGIZFXJGT-SPFPWHRZSA-N
XLogP4.04
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 143169362) is (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COCCOc1ccc([C@H](C)N2C[C@@H]3CC2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C.
What is the InChIKey of (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is LLXGMOGIZFXJGT-SPFPWHRZSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-15-16(2)22(31-10-9-30-4)7-6-21(15)17(3)27-13-20-11-19(27)14-28(20)24(29)18-5-8-23(25)26-12-18/h5-8,12,17,19-20H,9-11,13-14H2,1-4H3/t17-,19?,20-/m0/s1.
What are the key properties of (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 443.98 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 143169362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).